Identification

PhytoHub ID
PHUB001819
Name
3-hydroxycitronelic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
186.251
Monoisotopic Mass
186.12559444
Chemical Formula
C10H18O3
IUPAC Name
3-hydroxy-3,7-dimethyloct-6-enoic acid
InChI Key
BGEHAKLYDDCRJH-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H18O3/c1-8(2)5-4-6-10(3,13)7-9(11)12/h5,13H,4,6-7H2,1-3H3,(H,11,12)
SMILES
CC(C)=CCCC(C)(O)CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.60e+00 g/l
LogS (ALOGPS)
-1.61
LogP (ALOGPS)
1.33
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
57.53
Refractivity
51.8279
Polarizability
20.98534575776199
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.8945789827321233
pKa (strongest acidic)
4.884770881781003
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
GeraniolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
GeraniolGrapeFruit, Berries PublicationsShow
GeraniolGrape wineBeverages, Alcoholic PublicationsShow
GeraniolLicheeFruit, Tropical fruits PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Geraniol 3-hydroxycitronelic acidNot AvailableNot AvailableNot AvailableC10H18O3186.12559444
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